snowball - Cube Documentation¶
- 2D Depiction
- 2D Similarity
- 3D Similarity
- Cheminformatics
- Bemis Murcko Scoring
- Mol Title from String Field
- Rename A Field
- Atom-Bond Typing
- Atropisomerism
- Dipole Moment Calculation
- InChI
- Maximum Common Substructure Search
- Molecular Complexity
- Molecular Descriptor
- Molecule Alignment
- Molecule Annotation and Tagging
- Molecule Filtering
- Molecule Manipulation
- Molecule Naming
- Molecule Processing
- Molecule Property Calculation
- SMILES
- Substructure Search
- Conformations
- Debugging
- Examples
- Floe Report
- IO
- Lead Optimization
- Library Design
- Ligand Modeling
- Ligand Preparation
- Logic
- MMDS
- Models
- Protein Ligand
- SiteHopper
- Spruce
- Structure Based Design
- Surface
- Unclassified
- 2D Fragment Picker
- 2D Torsion Picker
- Add UUID Cube
- Assign design unit partial charges
- Bound Ligand Entropy
- Brood Fragment Selector
- Build 2D BROOD Database
- Freeform Conf Restriction Energies
- Generate Targets Mixin
- MDL Query Editor
- Macrocycle Filter Cube
- Multistate pKaModel-based Ionization States Enumeration
- Numeric Field To Constant Value Comparison
- Read Structure Collection Mixin
- Valence Screening Cube
- Utility
- Add Boolean Field
- Add Design Unit Field
- Add Query Style
- Check Design Unit
- Convert Conformers to Mols
- Convert Shape Query to Record
- Dataset Reader Optional
- Dataset Size Router
- Design Unit Exception Handler
- Exception Handler
- Failure Report
- Failure Report
- Field Type Conversion Cube
- Find Ligand
- Find Protein
- Find Receptor
- Find ShapeQuery
- Loop Database File Look-up
- Molecule Counter
- Named Collection Reader
- Named Dataset Reader
- Named File Reader
- Pass Query molecules to top of output
- Pass Query to top of output
- Process Every N records
- Process N records
- Protein Preparation Issues Detector
- Protein Preparation Report
- Shard Reader Optional
- Single File Reader
- String Parameter to String Field
- Success Counter
- Success Counter
- Success Counter Shard